ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate

C16H16N2O6 — CID 176905457

IUPACethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
SMILESCCOC(=O)Cc1c(O)c(C#N)c(CC(=O)OCC)c(O)c1C#N
InChIInChI=1S/C16H16N2O6/c1-3-23-13(19)5-9-11(7-17)16(22)10(6-14(20)24-4-2)12(8-18)15(9)21/h21-22H,3-6H2,1-2H3
InChIKeySZIDORPDGTVZDI-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.05
Rot. Bonds6

About ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate

ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate (PubChem CID 176905457) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
PubChem CID176905457
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Nameethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
SMILESCCOC(=O)Cc1c(O)c(C#N)c(CC(=O)OCC)c(O)c1C#N
InChIInChI=1S/C16H16N2O6/c1-3-23-13(19)5-9-11(7-17)16(22)10(6-14(20)24-4-2)12(8-18)15(9)21/h21-22H,3-6H2,1-2H3
InChIKeySZIDORPDGTVZDI-UHFFFAOYSA-N
XLogP1.05
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate with MolForge

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Related Compounds

ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-(2-cyano-6-fluoro-3-hydroxyphenyl)acetate
CID 134653675
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615079
ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate
CID 139033701
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
CID 134615064
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
CID 134655360
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
CID 134652268
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate (CID 176905457) is ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate is CCOC(=O)Cc1c(O)c(C#N)c(CC(=O)OCC)c(O)c1C#N.
What is the InChIKey of ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate?
The InChIKey is SZIDORPDGTVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-3-23-13(19)5-9-11(7-17)16(22)10(6-14(20)24-4-2)12(8-18)15(9)21/h21-22H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate?
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate has a molecular weight of 332.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate is sourced from PubChem (CID 176905457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).